N-(3-hydroxypropyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 786036
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N2CC(C(=O)NCCCO)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)NCCCO
• InChI: InChI=1S/C16H26N4O3/c1-2-5-13-10-14(19-18-13)16(23)20-8-3-6-12(11-20)15(22)17-7-4-9-21/h10,12,21H,2-9,11H2,1H3,(H,17,22)(H,18,19)
• InChIKey: JXDFYIFIJCOLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.768443
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21263762
• LogD (pH = 7.4): -0.21430406
• Log P: -0.21249267
• 摩尔折射率: 88.4186 cm^3
• 极化性: 33.149708 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.13
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7